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740-63-6 | [3-butyl-5-{3-[1-butyl-3-(carboxymethyl)-2,4,6-trioxodihydropyrimidin-5(2h,4h)-ylidene]prop-1-en-1-yl}-2,4,6-trioxotetrahydropyrimidin-1(2h)-yl]acetic acid
CAS No: 740-63-6 Catalog No: AG005HMX MDL No:
Product Description
Catalog Number:
AG005HMX
Chemical Name:
[3-butyl-5-{3-[1-butyl-3-(carboxymethyl)-2,4,6-trioxodihydropyrimidin-5(2h,4h)-ylidene]prop-1-en-1-yl}-2,4,6-trioxotetrahydropyrimidin-1(2h)-yl]acetic acid
CAS Number:
740-63-6
Molecular Formula:
C23H28N4O10
Molecular Weight:
520.4892
IUPAC Name:
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
InChI:
InChI=1S/C15H21N3O4/c16-9-5-4-8-12(15(21)22)18-13(19)10-17-14(20)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,16H2,(H,17,20)(H,18,19)(H,21,22)/t12-/m0/s1
InChI Key:
LRCZLURYHGISRZ-LBPRGKRZSA-N
SMILES:
CCCCN1C(=O)C(C=CC=C2C(=O)N(CCCC)C(=O)N(C2=O)CC(=O)O)C(=O)N(C1=O)CC(=O)O
Properties
Complexity:
381
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
307.153g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
307.35g/mol
Monoisotopic Mass:
307.153g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2
Literature
| Title | Journal |
|---|---|
| Chemical basis for the extreme skin sensitization potency of (E)-4-(ethoxymethylene)-2-phenyloxazol-5(4H)-one. | Chemical research in toxicology 20101220 |
| Covalent modification of lysine residues by allyl isothiocyanate in physiological conditions: plausible transformation of isothiocyanate from thiol to amine. | Chemical research in toxicology 20090316 |
| Protein N-acylation: H2O2-mediated covalent modification of protein by lipid peroxidation-derived saturated aldehydes. | Chemical research in toxicology 20080601 |
| Formation of peptide-bound Heyns compounds. | Journal of agricultural and food chemistry 20080409 |
| Model studies on protein glycation: influence of cysteine on the reactivity of arginine and lysine residues toward glyoxal. | Annals of the New York Academy of Sciences 20080401 |
| Reaction of N(alpha)-hippuryllysine with 2-hydroxyheptanal: a model for lysine-directed protein modifications by lipid peroxidation. | Chemistry and physics of lipids 20030701 |
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